methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate

C13H15FO2 — CID 139381571

IUPACmethyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H15FO2/c1-8-3-4-9(7-12(8)14)10-5-11(6-10)13(15)16-2/h3-4,7,10-11H,5-6H2,1-2H3
InChIKeyYRDJUPAEPKRRAD-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.80
Rot. Bonds2

About methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate

methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate (PubChem CID 139381571) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
PubChem CID139381571
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Namemethyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H15FO2/c1-8-3-4-9(7-12(8)14)10-5-11(6-10)13(15)16-2/h3-4,7,10-11H,5-6H2,1-2H3
InChIKeyYRDJUPAEPKRRAD-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 139381558
methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
CID 58122364
methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
CID 126696424
4-cyclopropyl-2-fluoro-1-methylbenzene;ethane
CID 177038852
1-[2-(3-fluoro-4-methylphenyl)cyclopropyl]ethanone
CID 63645174
3-(3-fluoro-4-methylphenyl)-N-methylcyclohexan-1-amine
CID 107129420
methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 68684968
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid
CID 123306684
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
CID 176578719
cis-methyl (1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 95781423
methyl (3R,5R)-5-(2-fluorophenyl)piperidine-3-carboxylate
CID 96581577

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate (CID 139381571) is methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(C)c(F)c2)C1.
What is the InChIKey of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
The InChIKey is YRDJUPAEPKRRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-8-3-4-9(7-12(8)14)10-5-11(6-10)13(15)16-2/h3-4,7,10-11H,5-6H2,1-2H3.
What are the key properties of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate has a molecular weight of 222.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 139381571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).